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Chemical ID: 6136088

COc1ccc(cc1OC)CCN2C(=O)CC(SC2=Nc3cccc(c3)Cl)C(=O)N

Chemical ID:

6136088

Name [?]:

2-(3-chlorophenyl)imino-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide

SMILES [?]:

COc1ccc(cc1OC)CCN2C(=O)CC(SC2=Nc3cccc(c3)Cl)C(=O)N

InChi [?]:

InChI=1/C21H22ClN3O4S/c1-28-16-7-6-13(10-17(16)29-2)8-9-25-19(26)12-18(20(23)27)30-21(25)24-15-5-3-4-14(22)11-15/h3-7,10-11,18H,8-9,12H2,1-2H3,(H2,23,27)

InChi Info:

AuxInfo=1/1/N:1,10,23,24,22,5,4,11,12,7,26,16,6,25,21,3,8,17,14,28,19,27,30,20,13,15,29,2,9,18/rA:30cCOCCCCCCOCCCNCOCCSCNCCCCCCClCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s14;s16;s17;s13s18;w19;s20;s21;d22;s23;d24;d21s25;s25;s17;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂ClN₃O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	9.11728
Area:	642.8
Solvation:	-6.95272
Coulombic:	-60.8306

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	447.936
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	1.83
LogP (Chemaxon):	3.51

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value